PubChemLite - Chembl1179332 (C22H35F9NO4)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)O[C@H](CC(=O)OCCCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C[N+](C)(C)C

InChI

InChI=1S/C22H35F9NO4/c1-15(2)12-18(34)36-16(14-32(3,4)5)13-17(33)35-11-9-7-6-8-10-19(23,24)20(25,26)21(27,28)22(29,30)31/h15-16H,6-14H2,1-5H3/q+1/t16-/m1/s1

InChIKey

XQYLXELSYWWGOY-MRXNPFEDSA-N

Compound name

trimethyl-[(2R)-2-(3-methylbutanoyloxy)-4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)-4-oxobutyl]azanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	549.24953	217.2
[M+Na]+	571.23147	224.7
[M-H]-	547.23497	224.5
[M+NH4]+	566.27607	230.5
[M+K]+	587.20541	229.0
[M+H-H2O]+	531.23951	207.5
[M+HCOO]-	593.24045	228.9
[M+CH3COO]-	607.25610	247.1
[M+Na-2H]-	569.21692	210.1
[M]+	548.24170	214.8
[M]-	548.24280	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.24953

217.2

[M+Na]+

571.23147

224.7

[M-H]-

547.23497

224.5

[M+NH4]+

566.27607

230.5

[M+K]+

587.20541

229.0

[M+H-H2O]+

531.23951

207.5

[M+HCOO]-

593.24045

228.9

[M+CH3COO]-

607.25610

247.1

[M+Na-2H]-

569.21692

210.1

[M]+

548.24170

214.8

[M]-

548.24280

214.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl1179332

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe